MMsINC Database Search


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MMsINC code: MMs01533379

Type: Tautomer
Formula: C₁₀H₁₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C(N)=N

InChI:

InChI=1/C10H11N3O3S/c11-10(12)17-5-8(14)13-7-3-1-6(2-4-7)9(15)16/h1-4H,5H2,(H3,11,12)(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1742 kcal/mol

Physical Properties
Molecular Weight: 253.282 g/mol	logS: -3.08353	SlogP: 0.94997	Reactive groups: 0

Topological Properties
Globularity: 0.0118794	Sterimol/B1: 2.28054	Sterimol/B2: 2.51112	Sterimol/B3: 3.00639
Sterimol/B4: 5.15163	Sterimol/L: 16.9566

Surface and Volume Properties
Accessible surface: 471.211	Positive charged surface: 279.643	Negative charged surface: 191.568	Volume: 218.5
Hydrophobic surface: 173.77	Hydrophilic surface: 297.441

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01533378
ENAMINE-ZINC04204647